Molecule card · MolClass #4754

126370-97-6

126370-97-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4754
InChIKey: ZAIHOQPRGVJGQI-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cccc(c1)CN4C3c5ccccc5(c2ccccc2C34)
Standard InChI: InChI=1S/C22H16F3N/c23-22(24,25)15-7-5-6-14(12-15)13-26-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)21(20)26/h1-12,20-21H,13H2
Stored Murcko scaffold: c1ccc(cc1)CN2C3c4ccccc4-c5ccccc5C23

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.032; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 126370-97-6